N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine

C15H21N3S — CID 79224107

IUPACN-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCSc2ccccc2)nc1C
InChIInChI=1S/C15H21N3S/c1-3-16-11-14-12-18(17-13(14)2)9-10-19-15-7-5-4-6-8-15/h4-8,12,16H,3,9-11H2,1-2H3
InChIKeyQPDLKPMQSDIFDM-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.09
Rot. Bonds7

About N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine

N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 79224107) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID79224107
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCSc2ccccc2)nc1C
InChIInChI=1S/C15H21N3S/c1-3-16-11-14-12-18(17-13(14)2)9-10-19-15-7-5-4-6-8-15/h4-8,12,16H,3,9-11H2,1-2H3
InChIKeyQPDLKPMQSDIFDM-UHFFFAOYSA-N
XLogP3.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126963926
N-[[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82871442
N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 113474440
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenylpropan-1-amine
CID 19626564
1-(1-ethyl-3-methylpyrazol-4-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126965255
N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 104632133
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]aniline
CID 19614682
methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate
CID 107344747
2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
CID 114268880
N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
CID 79229111
1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol
CID 79228275
1-(4-fluorophenyl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine
CID 122166228

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine (CID 79224107) is N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cn(CCSc2ccccc2)nc1C.
What is the InChIKey of N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is QPDLKPMQSDIFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-16-11-14-12-18(17-13(14)2)9-10-19-15-7-5-4-6-8-15/h4-8,12,16H,3,9-11H2,1-2H3.
What are the key properties of N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 79224107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).